4-(1,3,4-oxadiazol-2-yl)benzonitrile

• ChemBase ID: 258553
• Molecular Formular: C9H5N3O
• Molecular Mass: 171.1555
• Monoisotopic Mass: 171.0432618
• SMILES: c1(nnco1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1nnco1
• InChI: InChI=1S/C9H5N3O/c10-5-7-1-3-8(4-2-7)9-12-11-6-13-9/h1-4,6H
• InChIKey: UXAAKLFBYMIAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3,4-oxadiazol-2-yl)benzonitrile
• IUPAC Traditional name: 4-(1,3,4-oxadiazol-2-yl)benzonitrile
• Synonyms: 4-(1,3,4-oxadiazol-2-yl)benzonitrile

Database IDs

• MDL Number: MFCD11857832
• PubChem SID: 164314463
• PubChem CID: 21672001

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.835552
• LogD (pH = 7.4): 0.835552
• Log P: 0.835552
• Molar Refractivity: 57.8068 cm^3
• Polarizability: 17.549772 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.044

Product Information

• Purity: 95%